Materials Data on LuAlB4 by Materials Project

Abstract

LuAlB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Lu3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Lu–B bond distances ranging from 2.60–2.73 Å. Al3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Al–B bond distances ranging from 2.27–2.36 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Al3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.74–1.87 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four equivalent Al3+, and three B+1.50- atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Al3+, and three B+1.50- atoms. The B–B bond length is 1.85 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Al3+, and three B+1.50- atoms. The B–B bond length is 1.71 Å.